[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C22H26Cl2N4 — CID 120769743

IUPAC[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1cc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C22H25ClN4.ClH/c1-26-12-18(22(25-26)19-9-5-6-10-21(19)23)14-27-13-17(11-24)20(15-27)16-7-3-2-4-8-16;/h2-10,12,17,20H,11,13-15,24H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyOKILLGMQCIUYHN-XLCHORMMSA-N
MW417.38 g/mol
LogP4.34
Rot. Bonds5

About [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120769743) has the molecular formula C22H26Cl2N4 and a molecular weight of 417.38 g/mol. Its IUPAC name is [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120769743
Molecular FormulaC22H26Cl2N4
Molecular Weight417.38 g/mol
Exact Mass416.15
IUPAC Name[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1cc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C22H25ClN4.ClH/c1-26-12-18(22(25-26)19-9-5-6-10-21(19)23)14-27-13-17(11-24)20(15-27)16-7-3-2-4-8-16;/h2-10,12,17,20H,11,13-15,24H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyOKILLGMQCIUYHN-XLCHORMMSA-N
XLogP4.34
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
(3S,4R)-1-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770095
(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770405
[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769175
[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759423
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405
[(3R,4R)-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769339
[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
CID 67233832
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
[(3R,4R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769604

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120769743) is [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.Cn1cc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c(-c2ccccc2Cl)n1.
What is the InChIKey of [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is OKILLGMQCIUYHN-XLCHORMMSA-N. The full InChI is InChI=1S/C22H25ClN4.ClH/c1-26-12-18(22(25-26)19-9-5-6-10-21(19)23)14-27-13-17(11-24)20(15-27)16-7-3-2-4-8-16;/h2-10,12,17,20H,11,13-15,24H2,1H3;1H/t17-,20+;/m1./s1.
What are the key properties of [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 417.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120769743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).